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Compound Detail

CHEMBL1199647

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CC(C)[C@H](NC(=O)C(=O)Nc1cnccn1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1199647
Phase Preclinical
Structure Type MOL
InChI Key KTOSNSDXQPHMPE-SGTLLEGYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

543.4
MW (Da)
0.72
ALogP
8
HBA
4
HBD
176.7
PSA (Ų)
0.18
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21F4N5O7
MW 543.43
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -0.84

Activity Summary

Ki 4 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-8
CHEMBL3776
 Ki 8.33 8.33 4.7 1
Caspase-1
CHEMBL4800
 Ki 8.28 8.28 5.3 1
Caspase-6
CHEMBL3308
 Ki 7.77 7.77 17.0 1
Caspase-3
CHEMBL2334
 Ki 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-8 Ki = 4.7 nM 8.33 Inhibition of recombinant MCH5 (unknown origin) pre-incubated for 60 mins with A... -
Caspase-1 Ki = 5.3 nM 8.28 Inhibition of mouse recombinant ICE pre-incubated for 60 mins with Acetyl-Tyr-Va... -
Caspase-6 Ki = 17.0 nM 7.77 Inhibition of recombinant MCH2 (unknown origin) pre-incubated for 60 mins with A... -
Caspase-3 Ki = 60.0 nM 7.22 Inhibition of recombinant CPP32 (unknown origin) pre-incubated for 60 mins with ... -

Data from ChEMBL 36 via Core Engine